2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine

C45H29N3O — CID 171414815

IUPAC2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine
SMILES[2H]c1cc([2H])c2c(oc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)cc([2H])c32)c1-c1ccccc1
InChIInChI=1S/C45H29N3O/c1-4-12-30(13-5-1)32-22-24-34(25-23-32)43-46-44(36-19-10-18-35(28-36)31-14-6-2-7-15-31)48-45(47-43)37-26-27-39-40-21-11-20-38(33-16-8-3-9-17-33)42(40)49-41(39)29-37/h1-29H/i20D,21D,27D,29D
InChIKeyZVEKLILDUCDFHU-STROUGFISA-N
MW631.77 g/mol
LogP11.77
Rot. Bonds6

About 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine

2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine (PubChem CID 171414815) has the molecular formula C45H29N3O and a molecular weight of 631.77 g/mol. Its IUPAC name is 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine
PubChem CID171414815
Molecular FormulaC45H29N3O
Molecular Weight631.77 g/mol
Exact Mass631.26
IUPAC Name2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine
SMILES[2H]c1cc([2H])c2c(oc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)cc([2H])c32)c1-c1ccccc1
InChIInChI=1S/C45H29N3O/c1-4-12-30(13-5-1)32-22-24-34(25-23-32)43-46-44(36-19-10-18-35(28-36)31-14-6-2-7-15-31)48-45(47-43)37-26-27-39-40-21-11-20-38(33-16-8-3-9-17-33)42(40)49-41(39)29-37/h1-29H/i20D,21D,27D,29D
InChIKeyZVEKLILDUCDFHU-STROUGFISA-N
XLogP11.77
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 171588021
2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748692
2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168749068
2-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169279980
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine
CID 168748912
2-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280043
2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280134
2-dibenzofuran-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155481524
2-phenyl-4-(3-phenylphenyl)-6-[4-[6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 177144922
2-phenyl-4-[6-(4-phenylphenyl)dibenzofuran-2-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164797229
2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107189
2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 168769976

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The IUPAC name of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine (CID 171414815) is 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine is [2H]c1cc([2H])c2c(oc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)cc([2H])c32)c1-c1ccccc1.
What is the InChIKey of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The InChIKey is ZVEKLILDUCDFHU-STROUGFISA-N. The full InChI is InChI=1S/C45H29N3O/c1-4-12-30(13-5-1)32-22-24-34(25-23-32)43-46-44(36-19-10-18-35(28-36)31-14-6-2-7-15-31)48-45(47-43)37-26-27-39-40-21-11-20-38(33-16-8-3-9-17-33)42(40)49-41(39)29-37/h1-29H/i20D,21D,27D,29D.
What are the key properties of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine?
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine has a molecular weight of 631.77 g/mol, XLogP of 11.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine is sourced from PubChem (CID 171414815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).